(2S)-2-(3-methyldodecanoylamino)pentanedioic acid

C18H33NO5 — CID 90258202

IUPAC(2S)-2-(3-methyldodecanoylamino)pentanedioic acid
SMILESCCCCCCCCCC(C)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C18H33NO5/c1-3-4-5-6-7-8-9-10-14(2)13-16(20)19-15(18(23)24)11-12-17(21)22/h14-15H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t14?,15-/m0/s1
InChIKeyNVAUIDUUKFRGFD-LOACHALJSA-N
MW343.46 g/mol
LogP3.59
Rot. Bonds15

About (2S)-2-(3-methyldodecanoylamino)pentanedioic acid

(2S)-2-(3-methyldodecanoylamino)pentanedioic acid (PubChem CID 90258202) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is (2S)-2-(3-methyldodecanoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-methyldodecanoylamino)pentanedioic acid
PubChem CID90258202
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Name(2S)-2-(3-methyldodecanoylamino)pentanedioic acid
SMILESCCCCCCCCCC(C)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C18H33NO5/c1-3-4-5-6-7-8-9-10-14(2)13-16(20)19-15(18(23)24)11-12-17(21)22/h14-15H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t14?,15-/m0/s1
InChIKeyNVAUIDUUKFRGFD-LOACHALJSA-N
XLogP3.59
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxyoctanoylamino)pentanedioic acid
CID 90258173
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
(2S)-2-(3-oxoicosanoylamino)pentanedioic acid
CID 141231737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyldodecanoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(3-methyldodecanoylamino)pentanedioic acid (CID 90258202) is (2S)-2-(3-methyldodecanoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(3-methyldodecanoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(3-methyldodecanoylamino)pentanedioic acid is CCCCCCCCCC(C)CC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(3-methyldodecanoylamino)pentanedioic acid?
The InChIKey is NVAUIDUUKFRGFD-LOACHALJSA-N. The full InChI is InChI=1S/C18H33NO5/c1-3-4-5-6-7-8-9-10-14(2)13-16(20)19-15(18(23)24)11-12-17(21)22/h14-15H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t14?,15-/m0/s1.
What are the key properties of (2S)-2-(3-methyldodecanoylamino)pentanedioic acid?
(2S)-2-(3-methyldodecanoylamino)pentanedioic acid has a molecular weight of 343.46 g/mol, XLogP of 3.59, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methyldodecanoylamino)pentanedioic acid is sourced from PubChem (CID 90258202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).